Structure of PDB 5lji Chain A Binding Site BS01

Receptor Information

>5lji Chain A (length=145) Species: 1313 (Streptococcus pneumoniae)

ALAKIVFASMTGNTEEIADIVADKLRDLGLDVDVDECTTVDASDFLEADI
AIVATYTYGDGELPDEMMDFYEDLADLNLNGKIYGVVGSGDTFYDEFCKA
VDDFDRVFVSTGAEKGSECVKVDLSAEEEDIERLEQFAEELAAKV

Ligand information

• Ligand ID: FMN
• InChI: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
• InChIKey: FVTCRASFADXXNN-SCRDCRAPSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
  OpenEye OEToolkits 1.7.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  ACDLabs 12.01: N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  CACTVS 3.385: Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
• Formula: C17 H21 N4 O9 P
• Name: FLAVIN MONONUCLEOTIDE;
  RIBOFLAVIN MONOPHOSPHATE
• ChEMBL: CHEMBL1201794
• DrugBank: DB03247
• ZINC: ZINC000003831425
• PDB chain: 5lji Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lji Streptococcus pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of a Novel Drug Target.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): S10 M11 T12 N14 T15 Y57 T58 Y59 G60 S90 G91 D92 Y95 E97 F98 L125
• Binding residue (residue number reindexed from 1): S9 M10 T11 N13 T14 Y56 T57 Y58 G59 S89 G90 D91 Y94 E96 F97 L124
• Annotation score: 4
• Binding affinity: MOAD: Kd=83nM

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0009055 electron transfer activity
• GO:0010181 FMN binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5lji, PDBe:5lji, PDBj:5lji
• PDBsum: 5lji
• PubMed: 27649488
• UniProt: Q8DPG4